N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

C38H55N5O3 — CID 68562823

IUPACN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
SMILESCC(=O)N1CCC(N(CC(C)C)C2CCN(C(=O)[C@@H](Cc3ccc(C)cc3C)NC(=O)C[C@@H]3NCCc4ccccc43)CC2)CC1
InChIInChI=1S/C38H55N5O3/c1-26(2)25-43(32-13-18-41(19-14-32)29(5)44)33-15-20-42(21-16-33)38(46)36(23-31-11-10-27(3)22-28(31)4)40-37(45)24-35-34-9-7-6-8-30(34)12-17-39-35/h6-11,22,26,32-33,35-36,39H,12-21,23-25H2,1-5H3,(H,40,45)/t35-,36+/m0/s1
InChIKeyHTVZDFGEIAXFAZ-MPQUPPDSSA-N
MW629.89 g/mol
LogP4.57
Rot. Bonds10

About N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (PubChem CID 68562823) has the molecular formula C38H55N5O3 and a molecular weight of 629.89 g/mol. Its IUPAC name is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
PubChem CID68562823
Molecular FormulaC38H55N5O3
Molecular Weight629.89 g/mol
Exact Mass629.43
IUPAC NameN-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
SMILESCC(=O)N1CCC(N(CC(C)C)C2CCN(C(=O)[C@@H](Cc3ccc(C)cc3C)NC(=O)C[C@@H]3NCCc4ccccc43)CC2)CC1
InChIInChI=1S/C38H55N5O3/c1-26(2)25-43(32-13-18-41(19-14-32)29(5)44)33-15-20-42(21-16-33)38(46)36(23-31-11-10-27(3)22-28(31)4)40-37(45)24-35-34-9-7-6-8-30(34)12-17-39-35/h6-11,22,26,32-33,35-36,39H,12-21,23-25H2,1-5H3,(H,40,45)/t35-,36+/m0/s1
InChIKeyHTVZDFGEIAXFAZ-MPQUPPDSSA-N
XLogP4.57
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.89
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
The IUPAC name of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (CID 68562823) is N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is CC(=O)N1CCC(N(CC(C)C)C2CCN(C(=O)[C@@H](Cc3ccc(C)cc3C)NC(=O)C[C@@H]3NCCc4ccccc43)CC2)CC1.
What is the InChIKey of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
The InChIKey is HTVZDFGEIAXFAZ-MPQUPPDSSA-N. The full InChI is InChI=1S/C38H55N5O3/c1-26(2)25-43(32-13-18-41(19-14-32)29(5)44)33-15-20-42(21-16-33)38(46)36(23-31-11-10-27(3)22-28(31)4)40-37(45)24-35-34-9-7-6-8-30(34)12-17-39-35/h6-11,22,26,32-33,35-36,39H,12-21,23-25H2,1-5H3,(H,40,45)/t35-,36+/m0/s1.
What are the key properties of N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?
N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide has a molecular weight of 629.89 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]piperidin-1-yl]-3-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is sourced from PubChem (CID 68562823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).